1-[(4-chlorophenyl)methyl]-3-[(2-thiophen-2-ylacetyl)amino]thiourea

C14H14ClN3OS2 — CID 970143

IUPAC1-[(4-chlorophenyl)methyl]-3-[(2-thiophen-2-ylacetyl)amino]thiourea
SMILESO=C(Cc1cccs1)NNC(=S)NCc1ccc(Cl)cc1
InChIInChI=1S/C14H14ClN3OS2/c15-11-5-3-10(4-6-11)9-16-14(20)18-17-13(19)8-12-2-1-7-21-12/h1-7H,8-9H2,(H,17,19)(H2,16,18,20)
InChIKeyIYPPQSUPZUCBSK-UHFFFAOYSA-N
MW339.87 g/mol
LogP2.64
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-3-[(2-thiophen-2-ylacetyl)amino]thiourea

1-[(4-chlorophenyl)methyl]-3-[(2-thiophen-2-ylacetyl)amino]thiourea (PubChem CID 970143) has the molecular formula C14H14ClN3OS2 and a molecular weight of 339.87 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[(2-thiophen-2-ylacetyl)amino]thiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[(2-thiophen-2-ylacetyl)amino]thiourea
PubChem CID970143
Molecular FormulaC14H14ClN3OS2
Molecular Weight339.87 g/mol
Exact Mass339.03
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[(2-thiophen-2-ylacetyl)amino]thiourea
SMILESO=C(Cc1cccs1)NNC(=S)NCc1ccc(Cl)cc1
InChIInChI=1S/C14H14ClN3OS2/c15-11-5-3-10(4-6-11)9-16-14(20)18-17-13(19)8-12-2-1-7-21-12/h1-7H,8-9H2,(H,17,19)(H2,16,18,20)
InChIKeyIYPPQSUPZUCBSK-UHFFFAOYSA-N
XLogP2.64
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[(2-thiophen-2-ylacetyl)amino]thiourea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[(2-thiophen-2-ylacetyl)amino]thiourea (CID 970143) is 1-[(4-chlorophenyl)methyl]-3-[(2-thiophen-2-ylacetyl)amino]thiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[(2-thiophen-2-ylacetyl)amino]thiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[(2-thiophen-2-ylacetyl)amino]thiourea is O=C(Cc1cccs1)NNC(=S)NCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[(2-thiophen-2-ylacetyl)amino]thiourea?
The InChIKey is IYPPQSUPZUCBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3OS2/c15-11-5-3-10(4-6-11)9-16-14(20)18-17-13(19)8-12-2-1-7-21-12/h1-7H,8-9H2,(H,17,19)(H2,16,18,20).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[(2-thiophen-2-ylacetyl)amino]thiourea?
1-[(4-chlorophenyl)methyl]-3-[(2-thiophen-2-ylacetyl)amino]thiourea has a molecular weight of 339.87 g/mol, XLogP of 2.64, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[(2-thiophen-2-ylacetyl)amino]thiourea is sourced from PubChem (CID 970143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).